REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3irw_1_P DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.796 176.300 -0.839 0.000 0.893 7 R CA 0.000 55.893 56.100 -0.345 0.000 0.921 7 R CB 0.000 30.169 30.300 -0.219 0.000 0.687 8 P HA 0.066 nan 4.420 nan 0.000 0.265 8 P C -0.408 176.490 177.300 -0.668 0.000 1.167 8 P CA 0.834 63.182 63.100 -1.252 0.000 0.760 8 P CB 0.316 31.715 31.700 -0.502 0.000 0.783 9 N N 0.308 118.816 118.700 -0.320 0.000 2.598 9 N HA 0.113 4.854 4.740 0.000 0.000 0.263 9 N C 0.681 176.252 175.510 0.101 0.000 1.254 9 N CA -0.570 52.454 53.050 -0.044 0.000 0.863 9 N CB 0.301 38.837 38.487 0.082 0.000 1.586 9 N HN 0.271 nan 8.380 nan 0.000 0.491 10 H N -0.101 119.040 119.070 0.118 0.000 2.394 10 H HA -0.039 4.517 4.556 0.001 0.000 0.297 10 H C 0.051 175.522 175.328 0.238 0.000 1.113 10 H CA 1.985 58.127 56.048 0.157 0.000 1.277 10 H CB 0.236 30.058 29.762 0.100 0.000 1.370 10 H HN 0.381 nan 8.280 nan 0.000 0.506 11 T N 1.790 116.539 114.554 0.326 0.000 2.837 11 T HA 0.422 4.772 4.350 0.000 0.000 0.285 11 T C 0.220 175.097 174.700 0.296 0.000 0.984 11 T CA -0.653 61.613 62.100 0.277 0.000 1.049 11 T CB 1.154 70.163 68.868 0.234 0.000 0.947 11 T HN 0.210 nan 8.240 nan 0.000 0.472 12 I N 0.557 121.252 120.570 0.208 0.000 2.460 12 I HA 0.641 4.811 4.170 0.000 0.000 0.298 12 I C -1.027 175.135 176.117 0.074 0.000 0.989 12 I CA -1.292 60.053 61.300 0.074 0.000 1.173 12 I CB 1.185 39.132 38.000 -0.089 0.000 1.338 12 I HN 0.549 nan 8.210 nan 0.000 0.456 13 Y N 6.535 126.788 120.300 -0.078 0.000 2.342 13 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 13 Y C -1.021 174.744 175.900 -0.225 0.000 0.965 13 Y CA -0.694 57.295 58.100 -0.184 0.000 1.159 13 Y CB 1.021 39.434 38.460 -0.079 0.000 1.157 13 Y HN 0.538 nan 8.280 nan 0.000 0.486 14 I N 7.075 127.169 120.570 -0.793 0.000 2.493 14 I HA 0.470 4.640 4.170 0.000 0.000 0.298 14 I C -0.763 174.914 176.117 -0.733 0.000 0.998 14 I CA -0.639 60.328 61.300 -0.554 0.000 1.137 14 I CB 1.698 39.518 38.000 -0.300 0.000 1.310 14 I HN 0.791 nan 8.210 nan 0.000 0.445 15 N N 2.840 121.303 118.700 -0.394 0.000 3.364 15 N HA 0.323 5.063 4.740 0.000 0.000 0.294 15 N C -0.402 175.058 175.510 -0.083 0.000 1.562 15 N CA -1.000 51.895 53.050 -0.260 0.000 0.862 15 N CB 0.358 38.703 38.487 -0.236 0.000 1.691 15 N HN 0.525 nan 8.380 nan 0.000 0.572 16 N N -1.716 116.962 118.700 -0.037 0.000 2.780 16 N HA -0.142 4.598 4.740 0.000 0.000 0.248 16 N C -1.609 173.919 175.510 0.031 0.000 1.102 16 N CA 0.489 53.543 53.050 0.007 0.000 0.697 16 N CB -1.433 37.067 38.487 0.023 0.000 1.028 16 N HN 0.567 nan 8.380 nan 0.000 0.554 17 L N 0.649 121.879 121.223 0.011 0.000 2.265 17 L HA 0.279 4.619 4.340 0.000 0.000 0.288 17 L C 0.942 177.819 176.870 0.013 0.000 1.058 17 L CA -0.775 54.095 54.840 0.050 0.000 0.809 17 L CB 0.840 42.914 42.059 0.024 0.000 1.179 17 L HN 0.266 nan 8.230 nan 0.000 0.429 18 N N 3.222 121.929 118.700 0.012 0.000 2.256 18 N HA -0.137 4.603 4.740 0.000 0.000 0.277 18 N C 0.772 176.227 175.510 -0.093 0.000 1.362 18 N CA 0.594 53.613 53.050 -0.052 0.000 0.861 18 N CB 0.557 38.985 38.487 -0.098 0.000 1.136 18 N HN 0.602 nan 8.380 nan 0.000 0.492 19 E N 2.911 123.076 120.200 -0.058 0.000 2.418 19 E HA -0.079 4.271 4.350 0.000 0.000 0.197 19 E C 1.051 177.609 176.600 -0.069 0.000 1.026 19 E CA 0.473 56.841 56.400 -0.055 0.000 0.862 19 E CB 0.291 29.974 29.700 -0.029 0.000 0.799 19 E HN 0.557 nan 8.360 nan 0.000 0.518 20 K N 0.547 120.897 120.400 -0.084 0.000 2.211 20 K HA -0.039 4.281 4.320 0.000 0.000 0.203 20 K C 0.946 177.477 176.600 -0.115 0.000 1.050 20 K CA 0.512 56.752 56.287 -0.079 0.000 0.945 20 K CB 0.066 32.528 32.500 -0.063 0.000 0.732 20 K HN 0.133 nan 8.250 nan 0.000 0.451 21 I N 2.198 122.647 120.570 -0.201 0.000 2.696 21 I HA 0.014 4.184 4.170 0.000 0.000 0.284 21 I C 0.512 176.547 176.117 -0.135 0.000 1.129 21 I CA -0.095 61.052 61.300 -0.255 0.000 1.410 21 I CB -0.002 37.693 38.000 -0.507 0.000 1.399 21 I HN -0.097 nan 8.210 nan 0.000 0.579 22 K N 3.624 123.968 120.400 -0.093 0.000 2.098 22 K HA 0.207 4.527 4.320 0.000 0.000 0.258 22 K C 1.018 177.605 176.600 -0.022 0.000 0.973 22 K CA -0.760 55.502 56.287 -0.043 0.000 0.898 22 K CB 1.722 34.209 32.500 -0.023 0.000 1.057 22 K HN 0.404 nan 8.250 nan 0.000 0.447 23 K N 1.829 122.226 120.400 -0.005 0.000 2.052 23 K HA -0.316 4.004 4.320 0.000 0.000 0.215 23 K C 0.668 177.285 176.600 0.027 0.000 1.053 23 K CA 2.295 58.591 56.287 0.015 0.000 0.934 23 K CB -0.045 32.466 32.500 0.019 0.000 0.717 23 K HN 0.592 nan 8.250 nan 0.000 0.450 24 D N 0.311 120.724 120.400 0.022 0.000 2.108 24 D HA -0.224 4.416 4.640 0.000 0.000 0.190 24 D C 1.949 178.276 176.300 0.045 0.000 0.995 24 D CA 1.552 55.569 54.000 0.029 0.000 0.834 24 D CB -0.352 40.460 40.800 0.020 0.000 0.967 24 D HN 0.487 nan 8.370 nan 0.000 0.446 25 E N -0.036 120.188 120.200 0.040 0.000 2.046 25 E HA -0.137 4.213 4.350 0.000 0.000 0.190 25 E C 2.223 178.887 176.600 0.107 0.000 0.982 25 E CA 0.138 56.579 56.400 0.068 0.000 0.800 25 E CB -0.085 29.646 29.700 0.053 0.000 0.756 25 E HN 0.004 nan 8.360 nan 0.000 0.449 26 L N 1.849 123.107 121.223 0.058 0.000 1.997 26 L HA -0.278 4.062 4.340 0.000 0.000 0.216 26 L C 1.985 178.970 176.870 0.191 0.000 1.074 26 L CA 2.029 56.934 54.840 0.108 0.000 0.763 26 L CB -0.490 41.593 42.059 0.039 0.000 0.890 26 L HN 0.026 nan 8.230 nan 0.000 0.434 27 K N -0.418 120.062 120.400 0.135 0.000 1.977 27 K HA -0.245 4.075 4.320 0.000 0.000 0.218 27 K C 2.060 178.779 176.600 0.198 0.000 1.051 27 K CA 2.210 58.588 56.287 0.151 0.000 0.953 27 K CB -0.379 32.186 32.500 0.109 0.000 0.727 27 K HN 0.345 nan 8.250 nan 0.000 0.445 28 K N 0.630 121.120 120.400 0.150 0.000 2.052 28 K HA -0.205 4.116 4.320 0.000 0.000 0.215 28 K C 2.364 179.091 176.600 0.211 0.000 1.053 28 K CA 2.270 58.638 56.287 0.135 0.000 0.934 28 K CB -0.250 32.304 32.500 0.089 0.000 0.717 28 K HN 0.127 nan 8.250 nan 0.000 0.450 29 S N 1.439 117.303 115.700 0.273 0.000 2.355 29 S HA -0.075 4.395 4.470 0.000 0.000 0.222 29 S C 2.080 176.909 174.600 0.383 0.000 1.031 29 S CA 0.940 59.363 58.200 0.371 0.000 0.993 29 S CB -0.361 63.164 63.200 0.542 0.000 0.859 29 S HN 0.167 nan 8.310 nan 0.000 0.453 30 L N 0.734 122.186 121.223 0.382 0.000 2.013 30 L HA -0.234 4.106 4.340 0.000 0.000 0.212 30 L C 2.591 179.622 176.870 0.268 0.000 1.073 30 L CA 1.905 56.889 54.840 0.240 0.000 0.753 30 L CB -0.611 41.583 42.059 0.226 0.000 0.890 30 L HN 0.423 nan 8.230 nan 0.000 0.432 31 H N -0.800 118.369 119.070 0.165 0.000 2.421 31 H HA -0.132 4.425 4.556 0.000 0.000 0.298 31 H C 2.127 177.526 175.328 0.119 0.000 1.087 31 H CA 1.172 57.298 56.048 0.130 0.000 1.330 31 H CB 0.224 30.038 29.762 0.086 0.000 1.388 31 H HN 0.377 nan 8.280 nan 0.000 0.526 32 A N 0.981 123.973 122.820 0.287 0.000 1.828 32 A HA -0.145 4.175 4.320 0.000 0.000 0.215 32 A C 2.436 180.074 177.584 0.090 0.000 1.203 32 A CA 1.611 53.754 52.037 0.177 0.000 0.614 32 A CB -0.916 18.171 19.000 0.146 0.000 0.844 32 A HN 0.456 nan 8.150 nan 0.000 0.445 33 I N -1.801 118.788 120.570 0.031 0.000 2.087 33 I HA -0.295 3.875 4.170 0.000 0.000 0.240 33 I C 2.372 178.419 176.117 -0.115 0.000 1.054 33 I CA 1.914 63.122 61.300 -0.154 0.000 1.311 33 I CB -0.485 37.284 38.000 -0.385 0.000 1.024 33 I HN 0.315 nan 8.210 nan 0.000 0.402 34 F N 1.089 121.110 119.950 0.119 0.000 2.416 34 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 34 F C 2.836 178.814 175.800 0.297 0.000 1.099 34 F CA 1.073 59.269 58.000 0.326 0.000 1.427 34 F CB -0.714 38.425 39.000 0.231 0.000 1.079 34 F HN 0.102 nan 8.300 nan 0.000 0.536 35 S N 0.309 116.158 115.700 0.247 0.000 2.537 35 S HA -0.231 4.239 4.470 0.000 0.000 0.240 35 S C 1.995 176.648 174.600 0.088 0.000 0.981 35 S CA 0.759 59.046 58.200 0.145 0.000 0.948 35 S CB -0.888 62.394 63.200 0.136 0.000 0.759 35 S HN 0.529 nan 8.310 nan 0.000 0.531 36 R N 0.087 120.547 120.500 -0.066 0.000 2.280 36 R HA 0.088 4.428 4.340 0.000 0.000 0.207 36 R C 0.614 176.651 176.300 -0.439 0.000 1.043 36 R CA 0.983 56.863 56.100 -0.367 0.000 1.006 36 R CB -0.219 29.664 30.300 -0.694 0.000 0.885 36 R HN 0.538 nan 8.270 nan 0.000 0.467 37 F N -0.990 119.022 119.950 0.104 0.000 2.720 37 F HA 0.461 4.988 4.527 -0.000 0.000 0.301 37 F C 1.108 176.920 175.800 0.019 0.000 1.103 37 F CA 0.376 58.393 58.000 0.028 0.000 1.291 37 F CB 1.363 40.343 39.000 -0.034 0.000 1.086 37 F HN 0.190 nan 8.300 nan 0.000 0.592 38 G N -0.733 108.225 108.800 0.264 0.000 2.336 38 G HA2 0.175 4.135 3.960 0.000 0.000 0.286 38 G HA3 0.175 4.135 3.960 0.000 0.000 0.286 38 G C -1.752 173.304 174.900 0.260 0.000 1.269 38 G CA -0.867 44.373 45.100 0.233 0.000 0.873 38 G HN -0.242 nan 8.290 nan 0.000 0.494 39 Q N 0.066 120.007 119.800 0.235 0.000 2.257 39 Q HA 0.502 4.842 4.340 0.000 0.000 0.255 39 Q C -0.408 175.660 176.000 0.113 0.000 0.920 39 Q CA -0.275 55.619 55.803 0.152 0.000 0.927 39 Q CB 1.930 30.733 28.738 0.109 0.000 1.229 39 Q HN 0.433 nan 8.270 nan 0.000 0.433 40 I N 4.162 124.705 120.570 -0.044 0.000 2.291 40 I HA 0.029 4.199 4.170 0.000 0.000 0.290 40 I C 1.567 177.619 176.117 -0.109 0.000 1.050 40 I CA -0.119 61.045 61.300 -0.227 0.000 1.245 40 I CB 0.684 38.410 38.000 -0.455 0.000 1.405 40 I HN 0.505 nan 8.210 nan 0.000 0.478 41 L N 3.920 125.088 121.223 -0.091 0.000 2.127 41 L HA -0.099 4.241 4.340 0.000 0.000 0.211 41 L C 0.534 177.376 176.870 -0.047 0.000 1.089 41 L CA 1.409 56.218 54.840 -0.051 0.000 0.757 41 L CB -0.332 41.691 42.059 -0.061 0.000 0.899 41 L HN 0.725 nan 8.230 nan 0.000 0.434 42 D N -2.377 117.972 120.400 -0.085 0.000 2.808 42 D HA 0.382 5.023 4.640 0.000 0.000 0.294 42 D C -1.501 174.754 176.300 -0.076 0.000 1.278 42 D CA -0.505 53.469 54.000 -0.043 0.000 0.756 42 D CB 1.193 41.981 40.800 -0.021 0.000 1.271 42 D HN -0.150 nan 8.370 nan 0.000 0.425 43 I N 1.576 122.139 120.570 -0.011 0.000 2.548 43 I HA 0.327 4.497 4.170 0.000 0.000 0.287 43 I C -0.803 175.343 176.117 0.047 0.000 1.103 43 I CA -0.636 60.663 61.300 -0.002 0.000 1.049 43 I CB 1.812 39.829 38.000 0.028 0.000 1.232 43 I HN 0.213 nan 8.210 nan 0.000 0.429 44 L N 7.129 128.403 121.223 0.085 0.000 2.280 44 L HA 0.621 4.961 4.340 0.000 0.000 0.287 44 L C -0.905 176.054 176.870 0.149 0.000 1.023 44 L CA -0.797 54.117 54.840 0.123 0.000 0.819 44 L CB 1.755 43.901 42.059 0.144 0.000 1.212 44 L HN 0.271 nan 8.230 nan 0.000 0.420 45 V N 2.201 122.174 119.914 0.099 0.000 2.524 45 V HA 0.402 4.522 4.120 0.000 0.000 0.297 45 V C -0.187 175.946 176.094 0.066 0.000 1.035 45 V CA -0.487 61.858 62.300 0.075 0.000 0.867 45 V CB 1.936 33.789 31.823 0.050 0.000 1.004 45 V HN 0.856 nan 8.190 nan 0.000 0.426 46 S N 4.154 119.898 115.700 0.073 0.000 2.566 46 S HA 0.696 5.166 4.470 0.000 0.000 0.298 46 S C -0.059 174.565 174.600 0.041 0.000 1.083 46 S CA -1.027 57.207 58.200 0.057 0.000 0.978 46 S CB 2.432 65.675 63.200 0.071 0.000 1.073 46 S HN 0.646 nan 8.310 nan 0.000 0.491 47 R N 0.837 121.354 120.500 0.028 0.000 2.586 47 R HA 0.248 4.588 4.340 0.000 0.000 0.336 47 R C 0.499 176.811 176.300 0.020 0.000 1.060 47 R CA -0.088 56.022 56.100 0.017 0.000 1.079 47 R CB 0.432 30.736 30.300 0.006 0.000 1.317 47 R HN 0.819 nan 8.270 nan 0.000 0.568 48 S N 0.109 115.826 115.700 0.029 0.000 2.596 48 S HA -0.011 4.459 4.470 0.000 0.000 0.260 48 S C 1.406 176.023 174.600 0.029 0.000 1.336 48 S CA -0.684 57.533 58.200 0.028 0.000 0.993 48 S CB 0.880 64.100 63.200 0.034 0.000 0.923 48 S HN 0.206 nan 8.310 nan 0.000 0.567 49 L N 0.971 122.209 121.223 0.025 0.000 2.030 49 L HA -0.157 4.184 4.340 0.000 0.000 0.222 49 L C 1.832 178.721 176.870 0.031 0.000 1.082 49 L CA 2.078 56.932 54.840 0.024 0.000 0.785 49 L CB -0.704 41.368 42.059 0.022 0.000 0.895 49 L HN 0.883 nan 8.230 nan 0.000 0.439 50 K N -2.173 118.252 120.400 0.042 0.000 2.438 50 K HA 0.218 4.538 4.320 0.000 0.000 0.205 50 K C 0.734 177.380 176.600 0.077 0.000 1.033 50 K CA -0.212 56.107 56.287 0.054 0.000 1.089 50 K CB 0.505 33.036 32.500 0.051 0.000 0.857 50 K HN 0.155 nan 8.250 nan 0.000 0.522 51 M N 0.684 120.329 119.600 0.075 0.000 2.404 51 M HA 0.163 4.643 4.480 0.000 0.000 0.271 51 M C 0.090 176.425 176.300 0.058 0.000 1.128 51 M CA 0.055 55.415 55.300 0.100 0.000 0.982 51 M CB 0.003 32.672 32.600 0.116 0.000 1.445 51 M HN 0.011 nan 8.290 nan 0.000 0.495 52 R N -0.570 119.951 120.500 0.035 0.000 2.486 52 R HA 0.527 4.867 4.340 0.000 0.000 0.286 52 R C 0.849 177.144 176.300 -0.008 0.000 0.999 52 R CA 0.908 57.014 56.100 0.010 0.000 0.993 52 R CB 0.758 31.064 30.300 0.010 0.000 1.084 52 R HN 0.386 nan 8.270 nan 0.000 0.487 53 G N 1.987 110.771 108.800 -0.027 0.000 2.143 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 53 G C -0.521 174.325 174.900 -0.089 0.000 0.991 53 G CA 0.710 45.786 45.100 -0.039 0.000 0.689 53 G HN 0.726 nan 8.290 nan 0.000 0.522 54 Q N -1.674 118.046 119.800 -0.133 0.000 2.511 54 Q HA 0.836 5.177 4.340 0.000 0.000 0.289 54 Q C -0.763 175.048 176.000 -0.316 0.000 1.021 54 Q CA -0.689 54.926 55.803 -0.313 0.000 0.785 54 Q CB 2.036 30.544 28.738 -0.382 0.000 1.472 54 Q HN 1.603 nan 8.270 nan 0.000 0.411 55 A N 0.971 123.478 122.820 -0.523 0.000 2.589 55 A HA 0.714 5.034 4.320 0.000 0.000 0.296 55 A C -1.942 175.317 177.584 -0.541 0.000 1.062 55 A CA -0.687 51.136 52.037 -0.356 0.000 0.686 55 A CB 1.205 20.116 19.000 -0.148 0.000 1.282 55 A HN 0.539 nan 8.150 nan 0.000 0.404 56 F N 0.993 120.888 119.950 -0.093 0.000 2.436 56 F HA 0.567 5.094 4.527 0.000 0.000 0.340 56 F C 0.178 175.892 175.800 -0.144 0.000 1.113 56 F CA -0.593 57.364 58.000 -0.073 0.000 1.022 56 F CB 2.255 41.262 39.000 0.011 0.000 1.128 56 F HN 0.246 nan 8.300 nan 0.000 0.466 57 V N 5.484 125.353 119.914 -0.075 0.000 2.326 57 V HA 0.354 4.474 4.120 0.000 0.000 0.281 57 V C -0.032 175.834 176.094 -0.381 0.000 1.015 57 V CA -0.672 61.431 62.300 -0.328 0.000 0.823 57 V CB 1.056 32.517 31.823 -0.604 0.000 1.009 57 V HN 0.533 nan 8.190 nan 0.000 0.436 58 I N 5.398 125.777 120.570 -0.318 0.000 2.325 58 I HA 0.425 4.595 4.170 0.000 0.000 0.291 58 I C -0.381 175.546 176.117 -0.317 0.000 1.019 58 I CA 0.012 61.203 61.300 -0.181 0.000 1.302 58 I CB 0.638 38.591 38.000 -0.079 0.000 1.401 58 I HN 0.349 nan 8.210 nan 0.000 0.485 59 F N 4.931 124.907 119.950 0.043 0.000 2.440 59 F HA 0.344 4.872 4.527 0.001 0.000 0.328 59 F C 1.475 177.327 175.800 0.087 0.000 1.070 59 F CA -0.589 57.443 58.000 0.053 0.000 1.011 59 F CB 1.193 40.230 39.000 0.060 0.000 1.226 59 F HN 0.428 nan 8.300 nan 0.000 0.491 60 K N 0.198 120.762 120.400 0.273 0.000 2.025 60 K HA -0.047 4.273 4.320 0.000 0.000 0.207 60 K C -0.195 176.558 176.600 0.255 0.000 1.049 60 K CA 1.265 57.654 56.287 0.171 0.000 0.933 60 K CB 0.153 32.729 32.500 0.127 0.000 0.714 60 K HN 0.482 nan 8.250 nan 0.000 0.438 61 E N 1.201 121.558 120.200 0.262 0.000 2.151 61 E HA 0.063 4.413 4.350 0.000 0.000 0.275 61 E C 0.826 177.518 176.600 0.155 0.000 0.936 61 E CA -0.233 56.287 56.400 0.199 0.000 0.777 61 E CB 2.097 31.858 29.700 0.102 0.000 1.108 61 E HN -0.113 nan 8.360 nan 0.000 0.401 62 V N 2.314 122.242 119.914 0.024 0.000 2.688 62 V HA -0.270 3.850 4.120 0.000 0.000 0.256 62 V C 2.005 178.057 176.094 -0.070 0.000 1.084 62 V CA 2.459 64.681 62.300 -0.129 0.000 1.103 62 V CB -0.649 30.978 31.823 -0.327 0.000 0.688 62 V HN 0.626 nan 8.190 nan 0.000 0.480 63 S N -1.406 114.263 115.700 -0.053 0.000 2.461 63 S HA -0.104 4.367 4.470 0.000 0.000 0.228 63 S C 2.035 176.563 174.600 -0.119 0.000 1.005 63 S CA 1.090 59.253 58.200 -0.062 0.000 0.942 63 S CB -0.134 63.047 63.200 -0.033 0.000 0.776 63 S HN 0.500 nan 8.310 nan 0.000 0.514 64 S N 2.488 118.091 115.700 -0.160 0.000 2.356 64 S HA 0.031 4.501 4.470 0.000 0.000 0.223 64 S C 2.384 176.501 174.600 -0.805 0.000 1.032 64 S CA 1.098 59.073 58.200 -0.375 0.000 1.005 64 S CB -0.804 62.212 63.200 -0.306 0.000 0.867 64 S HN 0.747 nan 8.310 nan 0.000 0.449 65 A N 1.470 123.847 122.820 -0.739 0.000 1.865 65 A HA -0.166 4.154 4.320 0.000 0.000 0.217 65 A C 2.345 179.702 177.584 -0.378 0.000 1.191 65 A CA 2.285 53.960 52.037 -0.604 0.000 0.623 65 A CB -1.573 17.428 19.000 0.001 0.000 0.826 65 A HN 0.501 nan 8.150 nan 0.000 0.444 66 T N 0.837 115.293 114.554 -0.162 0.000 2.699 66 T HA -0.185 4.165 4.350 0.000 0.000 0.268 66 T C 1.808 176.390 174.700 -0.197 0.000 1.036 66 T CA 1.619 63.672 62.100 -0.078 0.000 1.147 66 T CB -0.530 68.348 68.868 0.017 0.000 0.862 66 T HN 0.545 nan 8.240 nan 0.000 0.446 67 N N 1.682 120.236 118.700 -0.243 0.000 2.025 67 N HA -0.044 4.696 4.740 0.000 0.000 0.194 67 N C 2.231 177.425 175.510 -0.526 0.000 1.044 67 N CA 1.486 54.379 53.050 -0.262 0.000 0.851 67 N CB -1.083 37.327 38.487 -0.130 0.000 1.036 67 N HN 0.428 nan 8.380 nan 0.000 0.422 68 A N 2.078 124.410 122.820 -0.814 0.000 1.873 68 A HA -0.239 4.081 4.320 0.000 0.000 0.219 68 A C 2.289 179.610 177.584 -0.438 0.000 1.269 68 A CA 2.022 53.535 52.037 -0.875 0.000 0.671 68 A CB -1.320 17.311 19.000 -0.615 0.000 0.842 68 A HN 0.370 nan 8.150 nan 0.000 0.460 69 L N -0.884 120.121 121.223 -0.362 0.000 1.963 69 L HA -0.320 4.020 4.340 0.000 0.000 0.220 69 L C 2.873 179.625 176.870 -0.197 0.000 1.076 69 L CA 2.477 57.149 54.840 -0.279 0.000 0.772 69 L CB -0.402 41.420 42.059 -0.394 0.000 0.892 69 L HN 0.459 nan 8.230 nan 0.000 0.435 70 R N -0.730 119.659 120.500 -0.186 0.000 2.083 70 R HA -0.161 4.179 4.340 0.000 0.000 0.237 70 R C 2.357 178.597 176.300 -0.100 0.000 1.137 70 R CA 1.812 57.845 56.100 -0.112 0.000 0.951 70 R CB -0.542 29.708 30.300 -0.084 0.000 0.851 70 R HN 0.432 nan 8.270 nan 0.000 0.434 71 S N 0.492 116.092 115.700 -0.166 0.000 2.355 71 S HA -0.024 4.446 4.470 0.000 0.000 0.222 71 S C 1.538 176.097 174.600 -0.069 0.000 1.031 71 S CA 1.189 59.328 58.200 -0.101 0.000 0.993 71 S CB 0.110 63.243 63.200 -0.111 0.000 0.859 71 S HN 0.255 nan 8.310 nan 0.000 0.453 72 M N 1.128 120.651 119.600 -0.128 0.000 2.778 72 M HA 0.280 4.760 4.480 0.000 0.000 0.359 72 M C -0.277 176.053 176.300 0.050 0.000 1.216 72 M CA -0.240 55.016 55.300 -0.072 0.000 0.935 72 M CB 0.521 32.952 32.600 -0.282 0.000 1.330 72 M HN 0.086 nan 8.290 nan 0.000 0.516 73 Q N 0.821 120.641 119.800 0.033 0.000 2.349 73 Q HA 0.208 4.548 4.340 0.000 0.000 0.287 73 Q C 1.294 177.352 176.000 0.097 0.000 1.044 73 Q CA 1.990 57.821 55.803 0.047 0.000 0.918 73 Q CB 0.573 29.319 28.738 0.012 0.000 1.242 73 Q HN 0.651 nan 8.270 nan 0.000 0.405 74 G N 3.269 112.123 108.800 0.089 0.000 2.216 74 G HA2 -0.354 3.606 3.960 0.000 0.000 0.269 74 G HA3 -0.354 3.606 3.960 0.000 0.000 0.269 74 G C 0.003 174.973 174.900 0.117 0.000 0.981 74 G CA 0.433 45.584 45.100 0.085 0.000 0.658 74 G HN 0.673 nan 8.290 nan 0.000 0.539 75 F N 2.377 122.334 119.950 0.012 0.000 2.612 75 F HA 0.419 4.947 4.527 0.000 0.000 0.389 75 F C -1.468 174.371 175.800 0.066 0.000 1.055 75 F CA -1.667 56.343 58.000 0.017 0.000 1.232 75 F CB 0.604 39.588 39.000 -0.026 0.000 1.044 75 F HN -0.034 nan 8.300 nan 0.000 0.560 76 P HA 0.019 nan 4.420 nan 0.000 0.265 76 P C -1.200 176.005 177.300 -0.158 0.000 1.222 76 P CA 0.471 63.377 63.100 -0.323 0.000 0.767 76 P CB 0.037 31.494 31.700 -0.405 0.000 0.801 77 F N 5.476 125.383 119.950 -0.071 0.000 2.716 77 F HA 0.314 4.840 4.527 -0.000 0.000 0.354 77 F C -0.523 175.407 175.800 0.216 0.000 1.168 77 F CA -0.811 57.243 58.000 0.090 0.000 1.045 77 F CB 0.379 39.516 39.000 0.228 0.000 1.311 77 F HN 0.293 nan 8.300 nan 0.000 0.477 78 Y N 5.300 125.388 120.300 -0.353 0.000 3.305 78 Y HA -0.304 4.246 4.550 0.000 0.000 0.209 78 Y C 1.015 176.835 175.900 -0.134 0.000 1.354 78 Y CA 1.067 58.998 58.100 -0.282 0.000 1.392 78 Y CB -1.423 36.825 38.460 -0.352 0.000 1.446 78 Y HN 0.792 nan 8.280 nan 0.000 0.553 79 D N -2.190 118.190 120.400 -0.033 0.000 2.978 79 D HA -0.218 4.422 4.640 0.000 0.000 0.205 79 D C 0.323 176.629 176.300 0.010 0.000 1.093 79 D CA 1.700 55.686 54.000 -0.024 0.000 1.006 79 D CB -0.302 40.488 40.800 -0.016 0.000 1.116 79 D HN 0.565 nan 8.370 nan 0.000 0.419 80 K N 0.300 120.733 120.400 0.056 0.000 2.238 80 K HA 0.570 4.890 4.320 0.000 0.000 0.239 80 K C -2.639 174.014 176.600 0.089 0.000 0.987 80 K CA -1.444 54.885 56.287 0.070 0.000 0.857 80 K CB 2.366 34.922 32.500 0.093 0.000 1.154 80 K HN -0.095 nan 8.250 nan 0.000 0.439 81 P HA 0.341 nan 4.420 nan 0.000 0.293 81 P C -1.015 176.345 177.300 0.099 0.000 1.291 81 P CA -0.685 62.458 63.100 0.070 0.000 0.867 81 P CB 0.945 32.667 31.700 0.037 0.000 1.074 82 M N 2.800 122.471 119.600 0.118 0.000 2.084 82 M HA 0.282 4.762 4.480 0.000 0.000 0.351 82 M C 0.691 177.024 176.300 0.055 0.000 1.240 82 M CA -0.264 55.094 55.300 0.097 0.000 1.083 82 M CB 0.640 33.310 32.600 0.116 0.000 1.593 82 M HN 0.019 nan 8.290 nan 0.000 0.463 83 R N 4.830 125.344 120.500 0.024 0.000 2.248 83 R HA 0.445 4.785 4.340 0.000 0.000 0.337 83 R C -0.585 175.704 176.300 -0.017 0.000 1.085 83 R CA 0.086 56.193 56.100 0.012 0.000 0.934 83 R CB -0.292 30.019 30.300 0.018 0.000 1.034 83 R HN 0.702 nan 8.270 nan 0.000 0.465 84 I N 2.797 123.358 120.570 -0.015 0.000 2.607 84 I HA 0.363 4.533 4.170 0.000 0.000 0.305 84 I C 0.434 176.517 176.117 -0.057 0.000 0.995 84 I CA -0.719 60.547 61.300 -0.056 0.000 1.148 84 I CB 1.705 39.661 38.000 -0.073 0.000 1.323 84 I HN 0.506 nan 8.210 nan 0.000 0.461 85 Q N 3.032 122.789 119.800 -0.073 0.000 2.900 85 Q HA 0.319 4.659 4.340 0.000 0.000 0.297 85 Q C -2.033 173.924 176.000 -0.072 0.000 0.889 85 Q CA -0.962 54.785 55.803 -0.092 0.000 0.777 85 Q CB 1.035 29.805 28.738 0.052 0.000 1.518 85 Q HN 0.427 nan 8.270 nan 0.000 0.430 86 Y N 0.662 121.005 120.300 0.072 0.000 2.326 86 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 86 Y C 0.683 176.644 175.900 0.101 0.000 1.240 86 Y CA 0.476 58.622 58.100 0.077 0.000 1.365 86 Y CB 1.065 39.543 38.460 0.031 0.000 1.289 86 Y HN 0.691 nan 8.280 nan 0.000 0.548 87 A N 2.872 125.888 122.820 0.325 0.000 2.409 87 A HA 0.179 4.499 4.320 0.000 0.000 0.267 87 A C 1.060 178.720 177.584 0.128 0.000 1.127 87 A CA -0.652 51.529 52.037 0.240 0.000 0.795 87 A CB 0.141 19.320 19.000 0.299 0.000 1.061 87 A HN 0.980 nan 8.150 nan 0.000 0.502 88 K N 1.132 121.560 120.400 0.045 0.000 2.173 88 K HA -0.108 4.212 4.320 0.000 0.000 0.207 88 K C 0.519 177.126 176.600 0.013 0.000 1.046 88 K CA 1.767 58.062 56.287 0.013 0.000 0.929 88 K CB -0.236 32.251 32.500 -0.021 0.000 0.720 88 K HN 0.669 nan 8.250 nan 0.000 0.453 89 T N 0.224 114.789 114.554 0.017 0.000 2.910 89 T HA 0.214 4.564 4.350 0.000 0.000 0.287 89 T C -0.713 173.998 174.700 0.019 0.000 1.050 89 T CA -0.959 61.143 62.100 0.003 0.000 1.011 89 T CB 1.700 70.554 68.868 -0.023 0.000 1.195 89 T HN -0.073 nan 8.240 nan 0.000 0.540 90 D N 0.674 121.081 120.400 0.011 0.000 2.451 90 D HA 0.515 5.155 4.640 0.000 0.000 0.259 90 D C -0.205 176.080 176.300 -0.025 0.000 1.201 90 D CA -0.319 53.698 54.000 0.029 0.000 1.028 90 D CB 0.465 41.294 40.800 0.049 0.000 1.095 90 D HN 0.287 nan 8.370 nan 0.000 0.539 91 S N -0.139 115.546 115.700 -0.025 0.000 2.565 91 S HA 0.142 4.612 4.470 0.000 0.000 0.290 91 S C 0.389 174.951 174.600 -0.062 0.000 1.150 91 S CA -0.676 57.477 58.200 -0.078 0.000 1.058 91 S CB 1.528 64.680 63.200 -0.079 0.000 1.032 91 S HN 0.254 nan 8.310 nan 0.000 0.510 92 D N 1.673 122.029 120.400 -0.073 0.000 2.191 92 D HA -0.152 4.488 4.640 0.000 0.000 0.195 92 D C 1.584 177.855 176.300 -0.049 0.000 1.003 92 D CA 1.259 55.226 54.000 -0.055 0.000 0.867 92 D CB -0.169 40.599 40.800 -0.054 0.000 0.926 92 D HN 0.493 nan 8.370 nan 0.000 0.450 93 I N 0.319 120.855 120.570 -0.055 0.000 2.076 93 I HA -0.279 3.891 4.170 0.000 0.000 0.237 93 I C 2.315 178.389 176.117 -0.071 0.000 1.059 93 I CA 1.083 62.348 61.300 -0.059 0.000 1.317 93 I CB -0.231 37.730 38.000 -0.065 0.000 1.037 93 I HN 0.010 nan 8.210 nan 0.000 0.398 94 I N 0.429 120.948 120.570 -0.085 0.000 2.394 94 I HA -0.251 3.920 4.170 0.000 0.000 0.251 94 I C 2.672 178.769 176.117 -0.034 0.000 1.136 94 I CA 1.020 62.258 61.300 -0.103 0.000 1.425 94 I CB -0.432 37.512 38.000 -0.092 0.000 1.079 94 I HN 0.226 nan 8.210 nan 0.000 0.425 95 A N 1.027 123.832 122.820 -0.024 0.000 1.832 95 A HA -0.157 4.163 4.320 0.000 0.000 0.214 95 A C 1.672 179.247 177.584 -0.016 0.000 1.204 95 A CA 0.956 52.986 52.037 -0.012 0.000 0.606 95 A CB -0.381 18.608 19.000 -0.020 0.000 0.849 95 A HN 0.335 nan 8.150 nan 0.000 0.445 96 K N 0.000 120.386 120.400 -0.024 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 96 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543